CID 493568

3'-azido-2',3'-dideoxy-5-[n-20-[4-(3,5-dimethylbenzyl)-5-ethyl-6-methyl-2-oxo-(1h)-pyridin-3-yl]-4,9,20-triaza-3,10,19-trioxocosanyl]uridine

Structural Information

Molecular Formula
C43H61N9O8
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)NC(=O)CCCCCCCCC(=O)NCCCCNC(=O)CCC3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-])C
InChI
InChI=1S/C43H61N9O8/c1-5-32-29(4)47-42(58)40(33(32)23-30-21-27(2)20-28(3)22-30)48-38(56)15-11-9-7-6-8-10-14-36(54)45-18-12-13-19-46-37(55)17-16-31-25-52(43(59)49-41(31)57)39-24-34(50-51-44)35(26-53)60-39/h20-22,25,34-35,39,53H,5-19,23-24,26H2,1-4H3,(H,45,54)(H,46,55)(H,47,58)(H,48,56)(H,49,57,59)/t34-,35+,39+/m0/s1
InChIKey
BMKFYXXXHRSDLH-ABNQXDDGSA-N
Compound name
N-[4-[3-[1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]butyl]-N'-[4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]decanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

831.4643 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.47158 280.2
[M+Na]+ 854.45352 285.1
[M-H]- 830.45702 278.7
[M+NH4]+ 849.49812 283.5
[M+K]+ 870.42746 278.8
[M+H-H2O]+ 814.46156 263.9
[M+HCOO]- 876.46250 284.0
[M+CH3COO]- 890.47815 311.6
[M+Na-2H]- 852.43897 311.3
[M]+ 831.46375 319.0
[M]- 831.46485 319.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.